fixed_axes shape keyword error in cell-relax (LTS)

[kogareru1z]

Describe the bug

When performing cell-relax calculations with the fixed_axes shape keyword in the ABACUS LTS version, an error occurs indicating that only relax_new = 1 is supported. However, the documentation shows that relax_new defaults to True (which equals 1). The error persists even when explicitly setting relax_new 1 in the INPUT file.

Expected behavior

The calculation should proceed normally since relax_new is already set to 1 by default according to the documentation.

To Reproduce

No response

Environment

No response

Additional Context

No response

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[dyzheng]

Can you upload your INPUT file? I tested but cannot repeat your error.

[kogareru1z]

INPUT.txt
KPT.txt
STRU.txt

[kogareru1z]

ABACUS v3.10.0

           Atomic-orbital Based Ab-initio Computation at UStc                    

                 Website: http://abacus.ustc.edu.cn/                             
           Documentation: https://abacus.deepmodeling.com/                       
              Repository: https://github.com/abacusmodeling/abacus-develop       
                          https://github.com/deepmodeling/abacus-develop         
                  Commit: 1be7425f0 (Tue Apr 1 10:55:07 2025 +0000)

Wed Oct 29 16:06:20 2025

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

fixed shape and fixed volume only supported for relax_new = 1
CHECK IN FILE : OUT.cell-relax_Ptsub/warning.log

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS

CLASS_NAME NAME TIME/s CALLS AVG/s PER/%

        total      0.21   1        0.21   100.00 

Driver reading 0.00 1 0.00 0.00

See output information in : OUT.cell-relax_Ptsub/

This is the result of my test.

[dyzheng]

relax_method bfgs_trad will autoset relax_new false, you can use cg method for this calculation.

[dyzheng]

This is indeed a bug that needs to be fixed.

relax_method bfgs_trad will autoset relax_new false, you can use cg method for this calculation.